Bicyclooxirane formation, Sn2, cis, final opening retro 2+2, TS4, Def2-SVPP, OH...Br H bond G = -2880.026702, IRC (H-bond discontinuity)
DOI: 10.14469/hpc/11184 Metadata
Created: 2022-09-20 16:59
Last modified: 2022-09-21 07:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-61.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-61.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-61.fchk | 965KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2097 | Error |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C4H6O2.Br/c1-2-3-4(2,5)6-3;/h2-3,5H,1H3;/t2-,3-,4+;/m1./s1 |
| inchikey | OAKWEFMNJHZPCR-PSRPMNHMSA-N |